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PUBCHEM-ZINC04573735

 MMsINC code: MMs03136370
Type: Ionized
Formula: C22H24NO4S-
SMILES:   S1CC(N(C(=O)CCCC)C1c1ccc(OCc2ccccc2)cc1)C(=O)[O-]
InChI:   InChI=1/C22H25NO4S/c1-2-3-9-20(24)23-19(22(25)26)15-28-21(23)17-10-12-18(13-11-17)27-14-16-7-5-4-6-8-16/h4-8,10-13,19,21H,2-3,9,14-15H2,1H3,(H,25,26)/p-1/t19-,21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.8545 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.503 g/mol  logS: -5.76061  SlogP: 3.5102  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0614335  Sterimol/B1: 2.28578  Sterimol/B2: 3.62415  Sterimol/B3: 4.48163
  Sterimol/B4: 10.9393  Sterimol/L: 18.2897 
 
 Surface and Volume Properties
  Accessible surface: 692.848  Positive charged surface: 397.714  Negative charged surface: 295.134  Volume: 387.625
  Hydrophobic surface: 526.19  Hydrophilic surface: 166.658
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs03136369
PUBCHEM-ZINC04573735